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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the Prime-MMGBSA module by the Schrödinger software package was used to identify compounds that showed marked specificity towards the COX-2 isoform. In addition, the ligands are subject to evaluation of their drug-like properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics using the QikProp module. Finally, molecular dynamics simulation has been calculated for the best molecule. The docking results indicated that all compounds own a predictive capability for specific binding to the COX-2 enzyme compared to the standard drug with a docking score range from -10.07 to -10.66 Kcal/mole, thus potentially overcoming the limitations imposed previously by the drugs currently used in clinical use. The ADMET analysis of the virtually active compounds demonstrated an acceptable drug-like profile and desirable pharmacokinetics properties. MM/GBSA calculation revealed that all the suggested compounds exhibited favorable free binding energies (-49.150 to - 60.185 Kcal/mole), indicating their strong potential to fit well into the COX-2 receptor. Finally, the MD simulation study revealed that compound 1 had perfect alignment with COX-2 receptor. The findings indicated that the compounds possess a predictive capability for specific binding to the COX-2 enzyme, thus potentially surmounting the restrictions imposed by the drugs currently employed in clinical use.

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Publication Date
Tue Oct 01 2024
Journal Name
Journal Of Engineering Science And Technology
NUMERICAL SIMULATION OF SHEET PILES AS A SEEPAGE CUTTER OFF: AL-KIFIL REGULATOR AS A CASE STUDY
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Sheet piles are necessary with hydraulic structures as seepage cut-off to reduce the seepage. In this research, the computational work methodology was followed by building a numerical model using Geo-Studio program to check the efficiency of using concrete sheet piles as a cut-off or reducer for seepage with time if the sheet piles facing the drawdown technique. Al-Kifil regulator was chosen as a case study, an accurate model was built with a help of observed reading of the measuring devices, which was satisfactory and helped in checking the sheet piles efficiency. Through the study, three scenarios were adopted (with and without) drawdown technique, it was found that at the short time there's no effect of the drawdown technique on

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
A novel online coupling of ion selective electrode with the flow injection system for the determination of vitamin B1
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A simple, fast, selective of a new flow injection analysis method coupled with potentiometric detection was used to determine vitamin B1 in pharmaceutical formulations via the prepared new selective membranes. Two electrodes were constructed for the determination of vitamin B1 based on the ion-pair vitamin B1-phosphotungestic acid (B1-PTA) in a poly (vinyl chloride) supported with a plasticized di-butyl phthalate (DBPH) and di-butyl phosphate (DBP). Applications of these ion selective electrodes for the determination of vitamin B1 in the pharmaceutical preparations for batch and flow injection systems were described. The ion selective membrane exhibited a near-Nernstian slope values 56.88 and 58.53 mV / decade, with the linear dy

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Publication Date
Wed Feb 01 2023
Journal Name
Journal Of Medicinal And Chemical Sciences
Highly Thermally Stable and Biologically Active Compounds Prepared To Be Polymer Stabilizers Consisting Of a Schiff Base and Its Complexes Derived From 2-Hydroxynaphthaldehyde
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Antibiotic resistance has been a growing worldwide public health issue. The World Health Organization (WHO) has stated that the search for new antibiotics is slow, while antibiotic resistance is growing. WHO has also declared that antibiotic resistance is one of the top 10 global public health threats facing humanity in the 21st century. Therefore, this review discusses the potential of metal-based drugs as antibacterial agents from the period of the early 2000s to date. The review reveals that a lot of preliminary work has been done to assess these as potential drugs. However, their mode of action is faintly described. Furthermore, a few examples of metal-based drugs assessed for their modes of action are described. These compounds are ide

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Publication Date
Wed Sep 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of Acidic and Energy Drinks on Surface Roughness of Three Types of Bulk Fill Composite Materials
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ABSTRACT Background: This study aimed to study the effect of some acidic drinks (Vinegars and fresh Orange juice) and energy drinks (Red bull) on surface roughness of three types of bulkfill composite materials: Filtek posterior bulkfill (3M), Sonicfill (Kerr) and Filtek p60 (3M). Materials and Methods: Total number of 120 samples are prepared by using a mold of (12mm diameter and 3mm height), which were divided into three groups forty samples for each group: Group A: Filtek bulkfill posterior composite (3M), Group B: Sonicfill composite (Kerr), Group C: Filtek P60 (3 M) which then divided into four sub- groups (n=10) (1) samples were kept in distilled water as a control group (2) samples were immersed in Redbull (3) samples were immersed

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Publication Date
Thu Feb 16 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
A Novel Single Nucleotide Polymorphism of Interleukin-10 Gene is Linked to Type 2 Diabetes Mellitus in Iraqi Patients with Toxoplasmosis(Conference Paper )#
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Type 2 diabetes mellitus (T2DM) is a chronic disorder that is a serious health concern all over the globe, it is linked to Interleukin-10 (IL-10) single nucleotide polymorphisms (SNPs) at the promoter region. On the other hand, diabetes influences the cellular and humoral immunity predisposing the patient to a variety of opportunistic parasites one of them is Toxoplasma gondii (T. gondii), which may infect any nucleated cell, including pancreatic cells. The purpose of this research was to explore the association of IL-10 genetic polymorphisms with T2DM and latent toxoplasmosis among Iraqi patients with T2DM. Fifty-five and fifty-eight venous blood samples were taken from T2DM patients and age-matched non-diabetic person

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Publication Date
Wed Jan 03 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Proficiency and Knowledge of Community Pharmacists in the Use of Liraglutide and Semaglutide as Weight Reduction Agents
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Background: In recent years, the prevalence of obesity has climbed sharply. Still, only a few safe and effective medications are approved as weight-loss drugs. Objective: This study aims to assess the knowledge and practice of community pharmacists in Iraq regarding the use of Liraglutide and Semaglutide as weight-loss medications. Method: A cross-sectional survey was implemented using a validated questionnaire and a convenient sample of Iraqi community pharmacists from different governorates. The questionnaire was created after conducting a literature review of the most important articles about liraglutide and semaglutide. The questionnaire consists of three sections. The first part was used to collect demographic information. The

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Publication Date
Wed Jan 03 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Proficiency and Knowledge of Community Pharmacists in the Use of Liraglutide and Semaglutide as Weight Reduction Agents
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Background: In recent years, the prevalence of obesity has climbed sharply. Still, only a few safe and effective medications are approved as weight-loss drugs. Objective: This study aims to assess the knowledge and practice of community pharmacists in Iraq regarding the use of Liraglutide and Semaglutide as weight-loss medications. Method: A cross-sectional survey was implemented using a validated questionnaire and a convenient sample of Iraqi community pharmacists from different governorates. The questionnaire was created after conducting a literature review of the most important articles about liraglutide and semaglutide. The questionnaire consists of three sections. The first part was used to collect demographic information. The second a

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Influence of design anode and cathode channel on (PEMFC) fuel cell performance
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Publication Date
Sun Dec 01 2013
Journal Name
Diyala Journal Of Engineering Sciences
Design and Simulation of parallel CDMA System Based on 3D-Hadamard Transform
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Future wireless systems aim to provide higher transmission data rates, improved spectral efficiency and greater capacity. In this paper a spectral efficient two dimensional (2-D) parallel code division multiple access (CDMA) system is proposed for generating and transmitting (2-D CDMA) symbols through 2-D Inter-Symbol Interference (ISI) channel to increase the transmission speed. The 3D-Hadamard matrix is used to generate the 2-D spreading codes required to spread the two-dimensional data for each user row wise and column wise. The quadrature amplitude modulation (QAM) is used as a data mapping technique due to the increased spectral efficiency offered. The new structure simulated using MATLAB and a comparison of performance for ser

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Publication Date
Mon Feb 02 2026
Journal Name
Journal Of Engineering
Design and Implementation of ICT-Based Recycle-Rewarding System for Green Environment
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